(2E)-2-(N-hydroxyimino)-1-phenylpropan-1-one

• ChemBase ID: 104205
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C/C(=N\O)/C(=O)c1ccccc1
• Canonical SMILES: O/N=C(/C(=O)c1ccccc1)\C
• InChI: InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3
• InChIKey: YPINLRNGSGGJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-1-phenylpropan-1-one; 2-(N-hydroxyimino)-1-phenylpropan-1-one
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-1-phenylpropan-1-one; 2-(N-hydroxyimino)-1-phenylpropan-1-one
• Synonyms: α-ISONITROSOPROPIOPHENONE; 2-(Hydroxyimino)propiophenone; NSC 5410; α-Isonitrosopropiophenone; 2-(Hydroxyimino)-1-phenylpropan-1-one; 1-Phenyl-1,2-propanedione-2-oxime; α-ISONITROSO-PROPIOPHENONE; 1-苯基-1,2-丙二酮-2-肟; α-异亚硝基苯丙酮

Database IDs

• CAS Number: 119-51-7
• EC Number: 204-329-2
• MDL Number: MFCD00002115
• PubChem SID: 24896039; 162091426
• PubChem CID: 9566063

CALCULATED PROPERTIES

• Acid pKa: 7.043633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8173941
• LogD (pH = 7.4): 1.3189317
• Log P: 1.8295928
• Molar Refractivity: 45.6285 cm^3
• Polarizability: 17.321772 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.); 113-115°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: UH2975000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02155103

(1-Phenyl-1,2-propanedione-2-oxime) Crystalline

MP Biomedicals - 05210817

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I3502

包装
10, 50 g in poly bottle
Application
Reactant involved in synthesis of:
• Cyclometalated iridium complexes for photophysical and electrochemical studies1
• Hydroimidazothiazoles via iodination and cyclization reactions2Reactant involved in:
• Sonogashira coupling reactions3
• Allylation of aromatic aldehydes using imidazole oside catalysts4
• Beckmann rearrangement of α-oximinoketones5Reagent used in the colorimetric determination of urea6